Supplementary Material (ESI) for New Journal of Chemistry This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2008 data_global _journal_coden_Cambridge 440 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'L R Nassimbeni' 'Hong Su.' 'Edwin Weber' _publ_contact_author_name 'L R Nassimbeni' _publ_contact_author_email LUIGI.NASSIMBENI@UCT.AC.ZA _publ_section_title ; Polymorphism, isostructurality and variability in the inclusion chemistry of a diol host compound ; # Attachment 'B802269K_HPMB.CIF' data__HPMB _database_code_depnum_ccdc_archive 'CCDC 685680' _audit_creation_method SHELXL-97 _chemical_name_systematic ; 2,2'-bis(Hydroxydiphenylmethyl)-1,1'-binaphthyl pyridine morpholine benzene clathrate ; _chemical_melting_point ? _chemical_formula_moiety 'C46 H34 O2, C5 H5 N, C4 H9 N O, C6 H6' _chemical_formula_sum 'C61 H54 N2 O3' _chemical_formula_weight 863.06 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.395(2) _cell_length_b 12.491(2) _cell_length_c 15.500(3) _cell_angle_alpha 82.46(1) _cell_angle_beta 75.89(1) _cell_angle_gamma 81.42(1) _cell_volume 2290.1(7) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 13871 _cell_measurement_theta_min 2.41 _cell_measurement_theta_max 25.52 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.252 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 916 _exptl_absorpt_coefficient_mu 0.076 _exptl_absorpt_correction_type none _exptl_special_details ; Half sphere of data collected using COLLECT strategy (Nonius, 2000). Crystal to detector distance = 50mm; combination of \f and \w scans of 1.2\%, 55s per \%, 2 iterations. ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius Kappa CCD diffractometer' _diffrn_measurement_method '1.2\% \f scans and \w scans' _diffrn_reflns_number 13871 _diffrn_reflns_av_R_equivalents 0.0560 _diffrn_reflns_av_sigmaI/netI 0.0997 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.41 _diffrn_reflns_theta_max 25.52 _reflns_number_total 7667 _reflns_number_gt 4534 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'COLLECT program (Nonius, 2000)' _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_reduction 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'X-Seed (Barbour, 2001)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2001)' _refine_special_details ; The hydroxyl hydrogens H1 and H2 were individually located in the electron density difference maps and refined independently with simple bond length constraints. Two bond length restraints were applied to N1B-C2B and N1B-C6B due to high atomic temperature factors exhibited by the morpholine. For the same reason, the amino hydrogen H1B was placed in geometrical idealised equatorial position. Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1813P)^2^+2.7731P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7667 _refine_ls_number_parameters 568 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.1600 _refine_ls_R_factor_gt 0.1036 _refine_ls_wR_factor_ref 0.3219 _refine_ls_wR_factor_gt 0.2694 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.017 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.5278(3) 0.7257(3) 0.7391(2) 0.0431(8) Uani 1 1 d D . . O2 O 0.7234(3) 0.8053(3) 0.6984(2) 0.0405(8) Uani 1 1 d D . . C1 C 0.8401(4) 0.5101(3) 0.7338(3) 0.0364(10) Uani 1 1 d . . . C2 C 0.9201(4) 0.4827(4) 0.6558(3) 0.0404(11) Uani 1 1 d . . . H2H H 0.9031 0.5046 0.5991 0.048 Uiso 1 1 calc R . . C3 C 1.0207(4) 0.4259(4) 0.6603(3) 0.0437(12) Uani 1 1 d . . . H3 H 1.0742 0.4102 0.6067 0.052 Uiso 1 1 calc R . . C4 C 1.0469(4) 0.3899(4) 0.7432(3) 0.0458(12) Uani 1 1 d . . . H4 H 1.1175 0.3492 0.7455 0.055 Uiso 1 1 calc R . . C5 C 0.9717(4) 0.4129(4) 0.8200(3) 0.0425(12) Uani 1 1 d . . . H5 H 0.9898 0.3884 0.8760 0.051 Uiso 1 1 calc R . . C6 C 0.8671(4) 0.4730(4) 0.8170(3) 0.0397(11) Uani 1 1 d . . . C7 C 0.7871(4) 0.4977(4) 0.8966(3) 0.0407(11) Uani 1 1 d . . . H7 H 0.8039 0.4750 0.9533 0.049 Uiso 1 1 calc R . . C8 C 0.6860(4) 0.5542(4) 0.8908(3) 0.0406(11) Uani 1 1 d . . . H8 H 0.6326 0.5683 0.9448 0.049 Uiso 1 1 calc R . . C9 C 0.6561(4) 0.5932(3) 0.8088(3) 0.0364(10) Uani 1 1 d . . . C10 C 0.5364(4) 0.6498(4) 0.8146(3) 0.0402(11) Uani 1 1 d . . . C11 C 0.4573(4) 0.5654(4) 0.8162(3) 0.0386(11) Uani 1 1 d . . . C12 C 0.3718(4) 0.5901(4) 0.7709(3) 0.0429(11) Uani 1 1 d . . . H12 H 0.3641 0.6585 0.7365 0.051 Uiso 1 1 calc R . . C13 C 0.2971(4) 0.5157(4) 0.7751(4) 0.0497(13) Uani 1 1 d . . . H13 H 0.2386 0.5342 0.7441 0.060 Uiso 1 1 calc R . . C14 C 0.3067(4) 0.4165(4) 0.8234(3) 0.0466(12) Uani 1 1 d . . . H14 H 0.2562 0.3656 0.8254 0.056 Uiso 1 1 calc R . . C15 C 0.3909(4) 0.3918(4) 0.8690(3) 0.0449(12) Uani 1 1 d . . . H15 H 0.3981 0.3232 0.9031 0.054 Uiso 1 1 calc R . . C16 C 0.4646(4) 0.4647(4) 0.8660(3) 0.0424(11) Uani 1 1 d . . . H16 H 0.5217 0.4459 0.8985 0.051 Uiso 1 1 calc R . . C17 C 0.4963(4) 0.7133(4) 0.8976(3) 0.0399(11) Uani 1 1 d . . . C18 C 0.5599(4) 0.7919(4) 0.9072(3) 0.0465(12) Uani 1 1 d . . . H18 H 0.6275 0.8029 0.8642 0.056 Uiso 1 1 calc R . . C19 C 0.5261(5) 0.8540(4) 0.9782(4) 0.0511(13) Uani 1 1 d . . . H19 H 0.5717 0.9057 0.9849 0.061 Uiso 1 1 calc R . . C20 C 0.4261(5) 0.8419(4) 1.0399(4) 0.0539(14) Uani 1 1 d . . . H20 H 0.4016 0.8865 1.0879 0.065 Uiso 1 1 calc R . . C21 C 0.3624(5) 0.7639(4) 1.0308(3) 0.0511(13) Uani 1 1 d . . . H21 H 0.2948 0.7532 1.0738 0.061 Uiso 1 1 calc R . . C22 C 0.3966(4) 0.7017(4) 0.9597(3) 0.0456(12) Uani 1 1 d . . . H22 H 0.3509 0.6500 0.9532 0.055 Uiso 1 1 calc R . . C23 C 0.7324(4) 0.5719(3) 0.7308(3) 0.0362(10) Uani 1 1 d . . . C24 C 0.7106(4) 0.5987(4) 0.6394(3) 0.0379(11) Uani 1 1 d . . . C25 C 0.7368(4) 0.6917(4) 0.5820(3) 0.0396(11) Uani 1 1 d . . . C26 C 0.7865(4) 0.7844(4) 0.6110(3) 0.0371(10) Uani 1 1 d . . . C27 C 0.9081(4) 0.7483(3) 0.6113(3) 0.0371(11) Uani 1 1 d . . . C28 C 0.9849(4) 0.7171(4) 0.5354(3) 0.0404(11) Uani 1 1 d . . . H28 H 0.9608 0.7196 0.4814 0.049 Uiso 1 1 calc R . . C29 C 1.0957(4) 0.6822(4) 0.5360(3) 0.0441(12) Uani 1 1 d . . . H29 H 1.1471 0.6614 0.4829 0.053 Uiso 1 1 calc R . . C30 C 1.1314(4) 0.6778(4) 0.6140(3) 0.0419(11) Uani 1 1 d . . . H30 H 1.2075 0.6533 0.6149 0.050 Uiso 1 1 calc R . . C31 C 1.0570(4) 0.7088(4) 0.6903(3) 0.0425(11) Uani 1 1 d . . . H31 H 1.0818 0.7066 0.7440 0.051 Uiso 1 1 calc R . . C32 C 0.9465(4) 0.7430(4) 0.6893(3) 0.0415(11) Uani 1 1 d . . . H32 H 0.8954 0.7634 0.7428 0.050 Uiso 1 1 calc R . . C33 C 0.7701(4) 0.8922(4) 0.5503(3) 0.0394(11) Uani 1 1 d . . . C34 C 0.8573(4) 0.9467(4) 0.4994(3) 0.0462(12) Uani 1 1 d . . . H34 H 0.9326 0.9162 0.4981 0.055 Uiso 1 1 calc R . . C35 C 0.8362(4) 1.0449(4) 0.4505(4) 0.0503(13) Uani 1 1 d . . . H35 H 0.8969 1.0810 0.4154 0.060 Uiso 1 1 calc R . . C36 C 0.7283(5) 1.0907(4) 0.4522(4) 0.0500(13) Uani 1 1 d . . . H36 H 0.7141 1.1581 0.4181 0.060 Uiso 1 1 calc R . . C37 C 0.6401(5) 1.0384(4) 0.5038(4) 0.0508(13) Uani 1 1 d . . . H37 H 0.5651 1.0702 0.5055 0.061 Uiso 1 1 calc R . . C38 C 0.6607(4) 0.9398(4) 0.5529(3) 0.0449(12) Uani 1 1 d . . . H38 H 0.5997 0.9044 0.5885 0.054 Uiso 1 1 calc R . . C39 C 0.7231(4) 0.7006(4) 0.4935(3) 0.0407(11) Uani 1 1 d . . . H39 H 0.7414 0.7640 0.4547 0.049 Uiso 1 1 calc R . . C40 C 0.6843(4) 0.6208(4) 0.4627(3) 0.0422(11) Uani 1 1 d . . . H40 H 0.6756 0.6294 0.4028 0.051 Uiso 1 1 calc R . . C41 C 0.6566(4) 0.5253(4) 0.5179(3) 0.0423(11) Uani 1 1 d . . . C42 C 0.6159(4) 0.4411(4) 0.4863(4) 0.0460(12) Uani 1 1 d . . . H42 H 0.6054 0.4487 0.4270 0.055 Uiso 1 1 calc R . . C43 C 0.5918(4) 0.3480(4) 0.5424(4) 0.0498(13) Uani 1 1 d . . . H43 H 0.5649 0.2913 0.5213 0.060 Uiso 1 1 calc R . . C44 C 0.6061(4) 0.3365(4) 0.6280(4) 0.0485(13) Uani 1 1 d . . . H44 H 0.5894 0.2718 0.6655 0.058 Uiso 1 1 calc R . . C45 C 0.6442(4) 0.4168(4) 0.6605(3) 0.0428(11) Uani 1 1 d . . . H45 H 0.6539 0.4067 0.7201 0.051 Uiso 1 1 calc R . . C46 C 0.6694(4) 0.5143(4) 0.6068(3) 0.0384(11) Uani 1 1 d . . . H1 H 0.597(4) 0.762(5) 0.723(5) 0.10(2) Uiso 1 1 d D . . H2 H 0.739(5) 0.871(3) 0.720(4) 0.08(2) Uiso 1 1 d D . . N1A N 0.7787(4) 0.9903(3) 0.7449(3) 0.0488(11) Uani 1 1 d . . . C2A C 0.8199(5) 0.9755(4) 0.8165(4) 0.0575(15) Uani 1 1 d . . . H2A H 0.8094 0.9101 0.8546 0.069 Uiso 1 1 calc R . . C3A C 0.8773(5) 1.0491(5) 0.8395(4) 0.0630(16) Uani 1 1 d . . . H3A H 0.9107 1.0326 0.8895 0.076 Uiso 1 1 calc R . . C4A C 0.8848(5) 1.1477(4) 0.7879(4) 0.0579(15) Uani 1 1 d . . . H4A H 0.9199 1.2024 0.8038 0.069 Uiso 1 1 calc R . . C5A C 0.8412(5) 1.1655(4) 0.7140(4) 0.0572(14) Uani 1 1 d . . . H5A H 0.8483 1.2314 0.6759 0.069 Uiso 1 1 calc R . . C6A C 0.7871(5) 1.0863(4) 0.6957(4) 0.0564(14) Uani 1 1 d . . . H6A H 0.7539 1.1002 0.6456 0.068 Uiso 1 1 calc R . . O4B O 0.2777(5) 1.1638(5) 0.7473(4) 0.1098(11) Uiso 1 1 d . . . N1B N 0.3798(6) 0.9553(6) 0.7465(5) 0.1098(11) Uiso 1 1 d D . . H1B H 0.3842 0.9093 0.7973 0.132 Uiso 1 1 d R . . C2B C 0.2604(7) 0.9727(8) 0.7725(7) 0.1098(11) Uiso 1 1 d D . . H2B1 H 0.2362 0.9649 0.8386 0.132 Uiso 1 1 calc R . . H2B2 H 0.2286 0.9171 0.7495 0.132 Uiso 1 1 calc R . . C3B C 0.2167(8) 1.0855(8) 0.7362(7) 0.1098(11) Uiso 1 1 d . . . H3B2 H 0.2197 1.0856 0.6718 0.132 Uiso 1 1 calc R . . H3B1 H 0.1374 1.1033 0.7673 0.132 Uiso 1 1 calc R . . C5B C 0.3877(8) 1.1384(8) 0.7360(7) 0.1098(11) Uiso 1 1 d . . . H5B2 H 0.4153 1.1920 0.7645 0.132 Uiso 1 1 calc R . . H5B1 H 0.4213 1.1489 0.6711 0.132 Uiso 1 1 calc R . . C6B C 0.4292(8) 1.0376(8) 0.7669(7) 0.1098(11) Uiso 1 1 d D . . H6B1 H 0.4180 1.0340 0.8326 0.132 Uiso 1 1 calc R . . H6B2 H 0.5109 1.0259 0.7409 0.132 Uiso 1 1 calc R . . C1C C 0.8679(5) 0.8036(5) 1.0285(4) 0.0642(16) Uani 1 1 d . . . H1C H 0.7964 0.8295 1.0628 0.077 Uiso 1 1 calc R . . C2C C 0.8795(6) 0.7149(5) 0.9808(4) 0.0645(16) Uani 1 1 d . . . H2C H 0.8160 0.6809 0.9803 0.077 Uiso 1 1 calc R . . C3C C 0.9836(6) 0.6769(5) 0.9342(4) 0.0650(17) Uani 1 1 d . . . H3C H 0.9927 0.6145 0.9029 0.078 Uiso 1 1 calc R . . C4C C 1.0756(5) 0.7277(5) 0.9320(4) 0.0617(15) Uani 1 1 d . . . H4C H 1.1476 0.7015 0.8988 0.074 Uiso 1 1 calc R . . C5C C 1.0613(6) 0.8173(5) 0.9789(4) 0.0637(16) Uani 1 1 d . . . H5C H 1.1240 0.8534 0.9776 0.076 Uiso 1 1 calc R . . C6C C 0.9591(5) 0.8541(5) 1.0266(4) 0.0594(15) Uani 1 1 d . . . H6C H 0.9504 0.9155 1.0590 0.071 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.047(2) 0.0340(17) 0.0445(19) 0.0019(15) -0.0082(16) -0.0031(14) O2 0.0463(19) 0.0362(18) 0.0390(18) -0.0038(14) -0.0073(15) -0.0087(14) C1 0.044(3) 0.026(2) 0.042(3) -0.0029(19) -0.011(2) -0.0094(19) C2 0.047(3) 0.032(2) 0.044(3) -0.007(2) -0.010(2) -0.008(2) C3 0.038(3) 0.042(3) 0.052(3) -0.014(2) -0.007(2) -0.007(2) C4 0.042(3) 0.037(3) 0.059(3) -0.008(2) -0.009(2) -0.006(2) C5 0.044(3) 0.032(2) 0.054(3) -0.002(2) -0.017(2) -0.007(2) C6 0.047(3) 0.028(2) 0.048(3) -0.003(2) -0.014(2) -0.011(2) C7 0.050(3) 0.036(2) 0.038(3) 0.001(2) -0.015(2) -0.010(2) C8 0.043(3) 0.039(3) 0.038(3) -0.003(2) -0.005(2) -0.007(2) C9 0.042(3) 0.027(2) 0.041(3) -0.0015(19) -0.011(2) -0.0071(19) C10 0.044(3) 0.038(3) 0.036(3) 0.002(2) -0.008(2) -0.005(2) C11 0.041(3) 0.035(2) 0.036(2) -0.006(2) -0.003(2) -0.002(2) C12 0.049(3) 0.036(3) 0.042(3) 0.003(2) -0.011(2) -0.006(2) C13 0.056(3) 0.043(3) 0.055(3) 0.000(2) -0.021(3) -0.009(2) C14 0.052(3) 0.045(3) 0.047(3) -0.002(2) -0.013(2) -0.016(2) C15 0.056(3) 0.036(3) 0.043(3) 0.003(2) -0.012(2) -0.009(2) C16 0.048(3) 0.038(3) 0.040(3) 0.004(2) -0.012(2) -0.005(2) C17 0.046(3) 0.034(2) 0.038(3) -0.001(2) -0.010(2) 0.001(2) C18 0.054(3) 0.038(3) 0.046(3) -0.005(2) -0.008(2) -0.007(2) C19 0.064(3) 0.040(3) 0.051(3) -0.005(2) -0.017(3) -0.005(2) C20 0.069(4) 0.044(3) 0.045(3) -0.011(2) -0.014(3) 0.010(3) C21 0.056(3) 0.045(3) 0.045(3) -0.005(2) -0.002(2) 0.003(2) C22 0.046(3) 0.044(3) 0.044(3) -0.003(2) -0.008(2) -0.002(2) C23 0.043(3) 0.026(2) 0.041(3) -0.0023(19) -0.010(2) -0.0098(19) C24 0.039(2) 0.034(2) 0.039(3) -0.004(2) -0.006(2) -0.0035(19) C25 0.038(3) 0.036(2) 0.044(3) -0.008(2) -0.005(2) -0.0043(19) C26 0.043(3) 0.030(2) 0.037(3) -0.0039(19) -0.007(2) -0.0067(19) C27 0.049(3) 0.026(2) 0.037(3) -0.0020(19) -0.009(2) -0.0098(19) C28 0.052(3) 0.035(2) 0.036(3) -0.001(2) -0.011(2) -0.010(2) C29 0.048(3) 0.037(3) 0.044(3) -0.003(2) -0.001(2) -0.009(2) C30 0.049(3) 0.032(2) 0.044(3) 0.004(2) -0.012(2) -0.007(2) C31 0.049(3) 0.038(3) 0.039(3) 0.000(2) -0.009(2) -0.010(2) C32 0.048(3) 0.036(3) 0.040(3) -0.002(2) -0.009(2) -0.007(2) C33 0.047(3) 0.034(2) 0.039(3) -0.006(2) -0.010(2) -0.010(2) C34 0.053(3) 0.036(3) 0.049(3) 0.000(2) -0.010(2) -0.010(2) C35 0.054(3) 0.040(3) 0.056(3) 0.003(2) -0.012(3) -0.013(2) C36 0.061(3) 0.037(3) 0.054(3) 0.002(2) -0.020(3) -0.009(2) C37 0.054(3) 0.038(3) 0.063(3) 0.001(2) -0.019(3) -0.009(2) C38 0.045(3) 0.040(3) 0.050(3) -0.004(2) -0.009(2) -0.009(2) C39 0.047(3) 0.040(3) 0.036(3) -0.004(2) -0.009(2) -0.006(2) C40 0.047(3) 0.045(3) 0.036(3) -0.006(2) -0.015(2) -0.002(2) C41 0.036(2) 0.043(3) 0.047(3) -0.010(2) -0.006(2) -0.003(2) C42 0.044(3) 0.047(3) 0.050(3) -0.017(2) -0.013(2) 0.001(2) C43 0.045(3) 0.039(3) 0.070(4) -0.015(3) -0.015(3) -0.007(2) C44 0.046(3) 0.038(3) 0.060(3) -0.006(2) -0.008(2) -0.004(2) C45 0.043(3) 0.037(3) 0.047(3) -0.007(2) -0.005(2) -0.003(2) C46 0.034(2) 0.037(3) 0.042(3) -0.007(2) -0.005(2) -0.0012(19) N1A 0.062(3) 0.041(2) 0.048(3) -0.006(2) -0.018(2) -0.009(2) C2A 0.086(4) 0.040(3) 0.050(3) -0.006(2) -0.018(3) -0.014(3) C3A 0.088(4) 0.049(3) 0.061(4) -0.009(3) -0.036(3) -0.005(3) C4A 0.069(4) 0.043(3) 0.067(4) -0.019(3) -0.015(3) -0.013(3) C5A 0.082(4) 0.038(3) 0.051(3) -0.003(2) -0.010(3) -0.013(3) C6A 0.072(4) 0.044(3) 0.057(3) -0.001(3) -0.026(3) -0.004(3) C1C 0.077(4) 0.067(4) 0.047(3) 0.004(3) -0.017(3) -0.007(3) C2C 0.079(4) 0.076(4) 0.042(3) 0.000(3) -0.011(3) -0.031(3) C3C 0.103(5) 0.053(3) 0.044(3) -0.003(3) -0.016(3) -0.028(3) C4C 0.075(4) 0.068(4) 0.045(3) -0.002(3) -0.018(3) -0.015(3) C5C 0.080(4) 0.059(4) 0.060(4) -0.002(3) -0.023(3) -0.030(3) C6C 0.082(4) 0.048(3) 0.055(3) -0.009(3) -0.023(3) -0.015(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C10 1.421(5) . ? O1 H1 1.00(2) . ? O2 C26 1.424(5) . ? O2 H2 0.99(2) . ? C1 C2 1.409(6) . ? C1 C6 1.414(7) . ? C1 C23 1.446(6) . ? C2 C3 1.352(7) . ? C2 H2H 0.9500 . ? C3 C4 1.403(7) . ? C3 H3 0.9500 . ? C4 C5 1.356(7) . ? C4 H4 0.9500 . ? C5 C6 1.405(7) . ? C5 H5 0.9500 . ? C6 C7 1.419(7) . ? C7 C8 1.360(7) . ? C7 H7 0.9500 . ? C8 C9 1.417(7) . ? C8 H8 0.9500 . ? C9 C23 1.371(6) . ? C9 C10 1.531(6) . ? C10 C11 1.538(6) . ? C10 C17 1.539(7) . ? C11 C12 1.387(7) . ? C11 C16 1.390(7) . ? C12 C13 1.390(7) . ? C12 H12 0.9500 . ? C13 C14 1.366(7) . ? C13 H13 0.9500 . ? C14 C15 1.374(7) . ? C14 H14 0.9500 . ? C15 C16 1.373(7) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C22 1.382(7) . ? C17 C18 1.391(7) . ? C18 C19 1.375(7) . ? C18 H18 0.9500 . ? C19 C20 1.384(8) . ? C19 H19 0.9500 . ? C20 C21 1.383(8) . ? C20 H20 0.9500 . ? C21 C22 1.378(7) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C24 1.492(7) . ? C24 C25 1.395(6) . ? C24 C46 1.433(6) . ? C25 C39 1.411(7) . ? C25 C26 1.552(6) . ? C26 C27 1.508(7) . ? C26 C33 1.555(6) . ? C27 C28 1.379(6) . ? C27 C32 1.395(7) . ? C28 C29 1.380(7) . ? C28 H28 0.9500 . ? C29 C30 1.376(7) . ? C29 H29 0.9500 . ? C30 C31 1.373(7) . ? C30 H30 0.9500 . ? C31 C32 1.376(7) . ? C31 H31 0.9500 . ? C32 H32 0.9500 . ? C33 C34 1.385(7) . ? C33 C38 1.391(7) . ? C34 C35 1.380(7) . ? C34 H34 0.9500 . ? C35 C36 1.369(7) . ? C35 H35 0.9500 . ? C36 C37 1.383(7) . ? C36 H36 0.9500 . ? C37 C38 1.384(7) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C40 1.354(6) . ? C39 H39 0.9500 . ? C40 C41 1.409(7) . ? C40 H40 0.9500 . ? C41 C46 1.412(7) . ? C41 C42 1.420(7) . ? C42 C43 1.382(7) . ? C42 H42 0.9500 . ? C43 C44 1.368(7) . ? C43 H43 0.9500 . ? C44 C45 1.368(7) . ? C44 H44 0.9500 . ? C45 C46 1.413(7) . ? C45 H45 0.9500 . ? N1A C2A 1.311(7) . ? N1A C6A 1.338(7) . ? C2A C3A 1.372(8) . ? C2A H2A 0.9500 . ? C3A C4A 1.381(8) . ? C3A H3A 0.9500 . ? C4A C5A 1.362(8) . ? C4A H4A 0.9500 . ? C5A C6A 1.369(8) . ? C5A H5A 0.9500 . ? C6A H6A 0.9500 . ? O4B C5B 1.327(10) . ? O4B C3B 1.374(10) . ? N1B C6B 1.378(9) . ? N1B C2B 1.427(9) . ? N1B H1B 0.9198 . ? C2B C3B 1.519(12) . ? C2B H2B1 0.9900 . ? C2B H2B2 0.9900 . ? C3B H3B2 0.9900 . ? C3B H3B1 0.9900 . ? C5B C6B 1.358(12) . ? C5B H5B2 0.9900 . ? C5B H5B1 0.9900 . ? C6B H6B1 0.9900 . ? C6B H6B2 0.9900 . ? C1C C6C 1.366(8) . ? C1C C2C 1.383(9) . ? C1C H1C 0.9500 . ? C2C C3C 1.365(9) . ? C2C H2C 0.9500 . ? C3C C4C 1.376(8) . ? C3C H3C 0.9500 . ? C4C C5C 1.379(9) . ? C4C H4C 0.9500 . ? C5C C6C 1.350(9) . ? C5C H5C 0.9500 . ? C6C H6C 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C10 O1 H1 107(4) . . ? C26 O2 H2 114(4) . . ? C2 C1 C6 117.7(4) . . ? C2 C1 C23 122.2(4) . . ? C6 C1 C23 120.1(4) . . ? C3 C2 C1 121.2(5) . . ? C3 C2 H2H 119.4 . . ? C1 C2 H2H 119.4 . . ? C2 C3 C4 120.6(5) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? C5 C4 C3 120.1(5) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C4 C5 C6 120.2(5) . . ? C4 C5 H5 119.9 . . ? C6 C5 H5 119.9 . . ? C5 C6 C1 120.1(4) . . ? C5 C6 C7 121.1(5) . . ? C1 C6 C7 118.7(4) . . ? C8 C7 C6 119.3(5) . . ? C8 C7 H7 120.4 . . ? C6 C7 H7 120.4 . . ? C7 C8 C9 123.6(4) . . ? C7 C8 H8 118.2 . . ? C9 C8 H8 118.2 . . ? C23 C9 C8 118.4(4) . . ? C23 C9 C10 124.9(4) . . ? C8 C9 C10 116.6(4) . . ? O1 C10 C9 112.3(4) . . ? O1 C10 C11 106.0(4) . . ? C9 C10 C11 109.9(4) . . ? O1 C10 C17 106.9(4) . . ? C9 C10 C17 110.9(4) . . ? C11 C10 C17 110.8(4) . . ? C12 C11 C16 117.6(4) . . ? C12 C11 C10 120.4(4) . . ? C16 C11 C10 122.0(4) . . ? C11 C12 C13 120.6(4) . . ? C11 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C14 C13 C12 120.9(5) . . ? C14 C13 H13 119.5 . . ? C12 C13 H13 119.5 . . ? C13 C14 C15 118.8(5) . . ? C13 C14 H14 120.6 . . ? C15 C14 H14 120.6 . . ? C16 C15 C14 121.0(4) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C11 121.1(5) . . ? C15 C16 H16 119.4 . . ? C11 C16 H16 119.4 . . ? C22 C17 C18 118.3(5) . . ? C22 C17 C10 123.5(4) . . ? C18 C17 C10 118.1(4) . . ? C19 C18 C17 120.8(5) . . ? C19 C18 H18 119.6 . . ? C17 C18 H18 119.6 . . ? C18 C19 C20 120.6(5) . . ? C18 C19 H19 119.7 . . ? C20 C19 H19 119.7 . . ? C21 C20 C19 119.0(5) . . ? C21 C20 H20 120.5 . . ? C19 C20 H20 120.5 . . ? C22 C21 C20 120.3(5) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C21 C22 C17 121.1(5) . . ? C21 C22 H22 119.5 . . ? C17 C22 H22 119.5 . . ? C9 C23 C1 119.9(4) . . ? C9 C23 C24 125.0(4) . . ? C1 C23 C24 114.8(4) . . ? C25 C24 C46 118.8(4) . . ? C25 C24 C23 126.0(4) . . ? C46 C24 C23 114.9(4) . . ? C24 C25 C39 119.7(4) . . ? C24 C25 C26 121.9(4) . . ? C39 C25 C26 118.3(4) . . ? O2 C26 C27 110.8(4) . . ? O2 C26 C25 107.3(3) . . ? C27 C26 C25 109.2(4) . . ? O2 C26 C33 106.0(3) . . ? C27 C26 C33 112.3(4) . . ? C25 C26 C33 111.2(4) . . ? C28 C27 C32 117.5(4) . . ? C28 C27 C26 121.7(4) . . ? C32 C27 C26 120.8(4) . . ? C27 C28 C29 121.7(5) . . ? C27 C28 H28 119.2 . . ? C29 C28 H28 119.2 . . ? C30 C29 C28 119.7(5) . . ? C30 C29 H29 120.2 . . ? C28 C29 H29 120.2 . . ? C31 C30 C29 119.9(5) . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 C32 120.1(5) . . ? C30 C31 H31 119.9 . . ? C32 C31 H31 119.9 . . ? C31 C32 C27 121.1(5) . . ? C31 C32 H32 119.4 . . ? C27 C32 H32 119.4 . . ? C34 C33 C38 118.6(5) . . ? C34 C33 C26 124.0(4) . . ? C38 C33 C26 117.3(4) . . ? C35 C34 C33 120.8(5) . . ? C35 C34 H34 119.6 . . ? C33 C34 H34 119.6 . . ? C36 C35 C34 120.5(5) . . ? C36 C35 H35 119.8 . . ? C34 C35 H35 119.8 . . ? C35 C36 C37 119.7(5) . . ? C35 C36 H36 120.2 . . ? C37 C36 H36 120.2 . . ? C36 C37 C38 120.2(5) . . ? C36 C37 H37 119.9 . . ? C38 C37 H37 119.9 . . ? C37 C38 C33 120.3(5) . . ? C37 C38 H38 119.8 . . ? C33 C38 H38 119.8 . . ? C40 C39 C25 121.5(4) . . ? C40 C39 H39 119.3 . . ? C25 C39 H39 119.3 . . ? C39 C40 C41 121.1(5) . . ? C39 C40 H40 119.5 . . ? C41 C40 H40 119.5 . . ? C40 C41 C46 118.7(4) . . ? C40 C41 C42 121.5(5) . . ? C46 C41 C42 119.8(5) . . ? C43 C42 C41 119.5(5) . . ? C43 C42 H42 120.2 . . ? C41 C42 H42 120.2 . . ? C44 C43 C42 120.6(5) . . ? C44 C43 H43 119.7 . . ? C42 C43 H43 119.7 . . ? C43 C44 C45 121.1(5) . . ? C43 C44 H44 119.4 . . ? C45 C44 H44 119.4 . . ? C44 C45 C46 121.0(5) . . ? C44 C45 H45 119.5 . . ? C46 C45 H45 119.5 . . ? C41 C46 C45 117.9(4) . . ? C41 C46 C24 120.3(4) . . ? C45 C46 C24 121.8(4) . . ? C2A N1A C6A 117.1(5) . . ? N1A C2A C3A 123.9(5) . . ? N1A C2A H2A 118.1 . . ? C3A C2A H2A 118.1 . . ? C2A C3A C4A 117.9(6) . . ? C2A C3A H3A 121.1 . . ? C4A C3A H3A 121.1 . . ? C5A C4A C3A 119.1(5) . . ? C5A C4A H4A 120.4 . . ? C3A C4A H4A 120.4 . . ? C4A C5A C6A 118.5(5) . . ? C4A C5A H5A 120.8 . . ? C6A C5A H5A 120.8 . . ? N1A C6A C5A 123.3(5) . . ? N1A C6A H6A 118.4 . . ? C5A C6A H6A 118.4 . . ? C5B O4B C3B 117.8(8) . . ? C6B N1B C2B 112.5(8) . . ? C6B N1B H1B 96.8 . . ? C2B N1B H1B 92.0 . . ? N1B C2B C3B 110.5(8) . . ? N1B C2B H2B1 109.5 . . ? C3B C2B H2B1 109.5 . . ? N1B C2B H2B2 109.5 . . ? C3B C2B H2B2 109.5 . . ? H2B1 C2B H2B2 108.1 . . ? O4B C3B C2B 112.1(8) . . ? O4B C3B H3B2 109.2 . . ? C2B C3B H3B2 109.2 . . ? O4B C3B H3B1 109.2 . . ? C2B C3B H3B1 109.2 . . ? H3B2 C3B H3B1 107.9 . . ? O4B C5B C6B 119.3(9) . . ? O4B C5B H5B2 107.5 . . ? C6B C5B H5B2 107.5 . . ? O4B C5B H5B1 107.5 . . ? C6B C5B H5B1 107.5 . . ? H5B2 C5B H5B1 107.0 . . ? C5B C6B N1B 113.3(9) . . ? C5B C6B H6B1 108.9 . . ? N1B C6B H6B1 108.9 . . ? C5B C6B H6B2 108.9 . . ? N1B C6B H6B2 108.9 . . ? H6B1 C6B H6B2 107.7 . . ? C6C C1C C2C 120.2(6) . . ? C6C C1C H1C 119.9 . . ? C2C C1C H1C 119.9 . . ? C3C C2C C1C 118.9(6) . . ? C3C C2C H2C 120.5 . . ? C1C C2C H2C 120.5 . . ? C2C C3C C4C 121.0(6) . . ? C2C C3C H3C 119.5 . . ? C4C C3C H3C 119.5 . . ? C3C C4C C5C 118.8(6) . . ? C3C C4C H4C 120.6 . . ? C5C C4C H4C 120.6 . . ? C6C C5C C4C 120.6(6) . . ? C6C C5C H5C 119.7 . . ? C4C C5C H5C 119.7 . . ? C5C C6C C1C 120.4(6) . . ? C5C C6C H6C 119.8 . . ? C1C C6C H6C 119.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -2.0(6) . . . . ? C23 C1 C2 C3 179.3(4) . . . . ? C1 C2 C3 C4 1.8(7) . . . . ? C2 C3 C4 C5 -0.8(7) . . . . ? C3 C4 C5 C6 0.0(7) . . . . ? C4 C5 C6 C1 -0.3(6) . . . . ? C4 C5 C6 C7 179.8(4) . . . . ? C2 C1 C6 C5 1.2(6) . . . . ? C23 C1 C6 C5 180.0(4) . . . . ? C2 C1 C6 C7 -178.8(4) . . . . ? C23 C1 C6 C7 -0.1(6) . . . . ? C5 C6 C7 C8 -178.7(4) . . . . ? C1 C6 C7 C8 1.3(6) . . . . ? C6 C7 C8 C9 -1.7(7) . . . . ? C7 C8 C9 C23 0.8(7) . . . . ? C7 C8 C9 C10 176.7(4) . . . . ? C23 C9 C10 O1 -30.6(6) . . . . ? C8 C9 C10 O1 153.8(4) . . . . ? C23 C9 C10 C11 87.1(5) . . . . ? C8 C9 C10 C11 -88.5(5) . . . . ? C23 C9 C10 C17 -150.1(4) . . . . ? C8 C9 C10 C17 34.3(5) . . . . ? O1 C10 C11 C12 -20.1(6) . . . . ? C9 C10 C11 C12 -141.6(4) . . . . ? C17 C10 C11 C12 95.5(5) . . . . ? O1 C10 C11 C16 163.1(4) . . . . ? C9 C10 C11 C16 41.6(6) . . . . ? C17 C10 C11 C16 -81.2(5) . . . . ? C16 C11 C12 C13 -0.4(7) . . . . ? C10 C11 C12 C13 -177.3(4) . . . . ? C11 C12 C13 C14 -0.5(8) . . . . ? C12 C13 C14 C15 0.9(8) . . . . ? C13 C14 C15 C16 -0.4(8) . . . . ? C14 C15 C16 C11 -0.6(8) . . . . ? C12 C11 C16 C15 0.9(7) . . . . ? C10 C11 C16 C15 177.8(4) . . . . ? O1 C10 C17 C22 109.3(5) . . . . ? C9 C10 C17 C22 -128.0(5) . . . . ? C11 C10 C17 C22 -5.7(6) . . . . ? O1 C10 C17 C18 -66.0(5) . . . . ? C9 C10 C17 C18 56.7(5) . . . . ? C11 C10 C17 C18 179.0(4) . . . . ? C22 C17 C18 C19 2.0(7) . . . . ? C10 C17 C18 C19 177.6(5) . . . . ? C17 C18 C19 C20 -2.2(8) . . . . ? C18 C19 C20 C21 2.1(8) . . . . ? C19 C20 C21 C22 -2.0(8) . . . . ? C20 C21 C22 C17 1.9(8) . . . . ? C18 C17 C22 C21 -1.9(7) . . . . ? C10 C17 C22 C21 -177.2(5) . . . . ? C8 C9 C23 C1 0.5(6) . . . . ? C10 C9 C23 C1 -175.0(4) . . . . ? C8 C9 C23 C24 174.5(4) . . . . ? C10 C9 C23 C24 -1.1(7) . . . . ? C2 C1 C23 C9 177.8(4) . . . . ? C6 C1 C23 C9 -0.9(6) . . . . ? C2 C1 C23 C24 3.3(6) . . . . ? C6 C1 C23 C24 -175.4(4) . . . . ? C9 C23 C24 C25 95.7(6) . . . . ? C1 C23 C24 C25 -90.1(5) . . . . ? C9 C23 C24 C46 -90.9(5) . . . . ? C1 C23 C24 C46 83.3(5) . . . . ? C46 C24 C25 C39 -0.4(7) . . . . ? C23 C24 C25 C39 172.8(4) . . . . ? C46 C24 C25 C26 -177.4(4) . . . . ? C23 C24 C25 C26 -4.2(7) . . . . ? C24 C25 C26 O2 -45.1(6) . . . . ? C39 C25 C26 O2 137.9(4) . . . . ? C24 C25 C26 C27 75.0(5) . . . . ? C39 C25 C26 C27 -102.0(5) . . . . ? C24 C25 C26 C33 -160.6(4) . . . . ? C39 C25 C26 C33 22.5(6) . . . . ? O2 C26 C27 C28 176.1(4) . . . . ? C25 C26 C27 C28 58.1(5) . . . . ? C33 C26 C27 C28 -65.6(5) . . . . ? O2 C26 C27 C32 -2.4(5) . . . . ? C25 C26 C27 C32 -120.3(4) . . . . ? C33 C26 C27 C32 115.9(4) . . . . ? C32 C27 C28 C29 -0.3(6) . . . . ? C26 C27 C28 C29 -178.8(4) . . . . ? C27 C28 C29 C30 0.3(7) . . . . ? C28 C29 C30 C31 -0.5(7) . . . . ? C29 C30 C31 C32 0.8(7) . . . . ? C30 C31 C32 C27 -0.9(7) . . . . ? C28 C27 C32 C31 0.6(6) . . . . ? C26 C27 C32 C31 179.1(4) . . . . ? O2 C26 C33 C34 123.6(5) . . . . ? C27 C26 C33 C34 2.5(6) . . . . ? C25 C26 C33 C34 -120.2(5) . . . . ? O2 C26 C33 C38 -51.7(5) . . . . ? C27 C26 C33 C38 -172.8(4) . . . . ? C25 C26 C33 C38 64.5(5) . . . . ? C38 C33 C34 C35 -1.5(7) . . . . ? C26 C33 C34 C35 -176.8(4) . . . . ? C33 C34 C35 C36 0.6(8) . . . . ? C34 C35 C36 C37 0.4(8) . . . . ? C35 C36 C37 C38 -0.5(8) . . . . ? C36 C37 C38 C33 -0.4(8) . . . . ? C34 C33 C38 C37 1.4(7) . . . . ? C26 C33 C38 C37 177.0(4) . . . . ? C24 C25 C39 C40 0.3(7) . . . . ? C26 C25 C39 C40 177.4(4) . . . . ? C25 C39 C40 C41 -0.3(7) . . . . ? C39 C40 C41 C46 0.3(7) . . . . ? C39 C40 C41 C42 -179.9(4) . . . . ? C40 C41 C42 C43 178.8(4) . . . . ? C46 C41 C42 C43 -1.4(7) . . . . ? C41 C42 C43 C44 0.3(7) . . . . ? C42 C43 C44 C45 0.3(8) . . . . ? C43 C44 C45 C46 0.3(7) . . . . ? C40 C41 C46 C45 -178.3(4) . . . . ? C42 C41 C46 C45 2.0(7) . . . . ? C40 C41 C46 C24 -0.4(7) . . . . ? C42 C41 C46 C24 179.8(4) . . . . ? C44 C45 C46 C41 -1.5(7) . . . . ? C44 C45 C46 C24 -179.3(4) . . . . ? C25 C24 C46 C41 0.5(7) . . . . ? C23 C24 C46 C41 -173.4(4) . . . . ? C25 C24 C46 C45 178.2(4) . . . . ? C23 C24 C46 C45 4.3(6) . . . . ? C6A N1A C2A C3A -4.8(9) . . . . ? N1A C2A C3A C4A 5.0(9) . . . . ? C2A C3A C4A C5A -3.8(9) . . . . ? C3A C4A C5A C6A 2.8(9) . . . . ? C2A N1A C6A C5A 3.6(8) . . . . ? C4A C5A C6A N1A -2.8(9) . . . . ? C6B N1B C2B C3B 51.7(11) . . . . ? C5B O4B C3B C2B 38.1(11) . . . . ? N1B C2B C3B O4B -44.2(11) . . . . ? C3B O4B C5B C6B -39.6(13) . . . . ? O4B C5B C6B N1B 45.3(13) . . . . ? C2B N1B C6B C5B -51.9(11) . . . . ? C6C C1C C2C C3C 2.0(9) . . . . ? C1C C2C C3C C4C -2.1(9) . . . . ? C2C C3C C4C C5C 0.9(9) . . . . ? C3C C4C C5C C6C 0.4(9) . . . . ? C4C C5C C6C C1C -0.5(9) . . . . ? C2C C1C C6C C5C -0.7(9) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 O2 1.00(2) 1.67(2) 2.660(4) 172(7) . O2 H2 N1A 0.99(2) 1.75(2) 2.735(5) 173(6) . N1B H1B O1 0.92 2.79 3.165(8) 105.7 . _diffrn_measured_fraction_theta_max 0.899 _diffrn_reflns_theta_full 25.52 _diffrn_measured_fraction_theta_full 0.899 _refine_diff_density_max 1.384 _refine_diff_density_min -0.972 _refine_diff_density_rms 0.084